methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate

• ChemBase ID: 647707
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)CC
• InChI: InChI=1S/C19H28N2O4/c1-6-18(22)20-15-9-16(19(23)25-5)21(11-15)10-14-7-13(3)17(24-4)8-12(14)2/h7-8,15-16H,6,9-11H2,1-5H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: YJKUGLPWNBFSGV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(4-methoxy-2,5-dimethylbenzyl)-4-(propionylamino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.635109
• LogD (pH = 7.4): 2.2713969
• Log P: 2.2902482
• Molar Refractivity: 96.3324 cm^3
• Polarizability: 37.568447 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -3.02
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4